CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12924 (10687)

Formula C₂₁H₂₁N₃O₃

MW 363.42

InChIKey XPIJWUTXQAGSLK-ZVNAXFNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.75

logP 3.8281

PSA 84.22

MR 106.398

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.54488

PM7_Total_Energy_ev -4306.31321

PM7_Electronic_Energy_ev -34522.08905

PM7_Dipole_Debye 8.76443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.676

PM7_LUMO_Energy_ev -0.652

PM7_COSMO_Area_square_ang 376.64

PM7_COSMO_Volue_cubic_ang 434.41

PM7_Electron_Affinity_ev 0.652

PM7_Ionization_Energy_ev 8.676

PM7_Energy_Gap_ev 8.024

PM7_Global_Hardness_ev 4.012

PM7_Global_Softness_ev 0.24925224327018944

PM7_Chemical_Potential_ev -4.664

PM7_Electronigativity_ev 4.664

PM7_Back_Donation_Energy_ev -1.003

PM7_Electrophilicity_ev 2.7109790628115653

OPENEYE_Name 1-cyclopropyl-8-methyl-7-[5-methyl-6-(methylamino)-3-pyridyl]-4-oxo-quinoline-3-carboxylic acid

SMILES c1cc2c(c(c1c3cc(c(nc3)NC)C)C)n(cc(c2=O)C(=O)O)C4CC4

Canonical_SMILES CNc1ncc(cc1C)c1ccc2c(c1C)n(cc(c2=O)C(=O)O)C1CC1

InChI 1/C21H21N3O3/c1-11-8-13(9-23-20(11)22-3)15-6-7-16-18(12(15)2)24(14-4-5-14)10-17(19(16)25)21(26)27/h6-10,14H,4-5H2,1-3H3,(H,22,23)(H,26,27)/f/h22,26H

InChI_3D 1S/C21H21N3O3/c1-11-8-13(9-23-20(11)22-3)15-6-7-16-18(12(15)2)24(14-4-5-14)10-17(19(16)25)21(26)27/h6-10,14H,4-5H2,1-3H3,(H,22,23)(H,26,27)

AuxInfo 1/1/N:19,20,21,16,17,1,2,3,4,12,8,9,6,18,5,7,14,10,13,11,15,24,22,23,25,26,27/E:(4,5)(26,27)/F:19,20,21,16,17,1,2,3,4,12,8,9,6,18,5,7,14,10,13,11,15,24,22,23,25,27,26/E:(4,5)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3s4s5;s2;s3;d5;d7s9;d8;;s7;d12s13;s14;;s16;s16s17;s8;s9;;d4s11;s10s12s18;s11s21;d13;d15;s15;s1;s2;s3;s4;s12;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;s27;/rC:;.8707,-.4993,0;-1.7328,1.005,0;-.8719,2.5115,0;0,1.0089,0;-.8675,1.5063,0;1.7371,0,0;-2.6025,1.4987,0;.8707,1.5185,0;1.7414,1.0089,0;-2.6069,2.5039,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;3.6025,2.6843,0;2.9622,3.4525,0;2.6154,2.5125,0;-3.4656,.9936,0;.8707,3.2685,0;-3.484,3.9974,0;-1.7417,3.0154,0;2.6125,1.5125,0;-3.4766,2.9975,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.4326,-.2506,0;.8712,-.9993,0;-1.7306,.505,0;-.4393,2.7622,0;3.9191,1.2491,0;4.0362,2.933,0;3.7723,2.214,0;2.5302,3.7042,0;3.285,3.8343,0;2.1233,2.6011,0;-3.213,.5621,0;-3.7181,1.4251,0;-3.8971,.7411,0;1.3707,3.2685,0;.8707,3.7685,0;.3707,3.2685,0;-2.984,4.0011,0;-3.984,3.9938,0;-3.4877,4.4974,0;-3.9078,2.7443,0;5.6441,-.2694,0;

Duplicates DB12924

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12924.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12924.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12924.sdf

Formula	C₂₁H₂₁N₃O₃
MW	363.42
InChIKey	XPIJWUTXQAGSLK-ZVNAXFNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.75
logP	3.8281
PSA	84.22
MR	106.398
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.54488
PM7_Total_Energy_ev	-4306.31321
PM7_Electronic_Energy_ev	-34522.08905
PM7_Dipole_Debye	8.76443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.676
PM7_LUMO_Energy_ev	-0.652
PM7_COSMO_Area_square_ang	376.64
PM7_COSMO_Volue_cubic_ang	434.41
PM7_Electron_Affinity_ev	0.652
PM7_Ionization_Energy_ev	8.676
PM7_Energy_Gap_ev	8.024
PM7_Global_Hardness_ev	4.012
PM7_Global_Softness_ev	0.24925224327018944
PM7_Chemical_Potential_ev	-4.664
PM7_Electronigativity_ev	4.664
PM7_Back_Donation_Energy_ev	-1.003
PM7_Electrophilicity_ev	2.7109790628115653
OPENEYE_Name	1-cyclopropyl-8-methyl-7-[5-methyl-6-(methylamino)-3-pyridyl]-4-oxo-quinoline-3-carboxylic acid
SMILES	c1cc2c(c(c1c3cc(c(nc3)NC)C)C)n(cc(c2=O)C(=O)O)C4CC4
Canonical_SMILES	CNc1ncc(cc1C)c1ccc2c(c1C)n(cc(c2=O)C(=O)O)C1CC1
InChI	1/C21H21N3O3/c1-11-8-13(9-23-20(11)22-3)15-6-7-16-18(12(15)2)24(14-4-5-14)10-17(19(16)25)21(26)27/h6-10,14H,4-5H2,1-3H3,(H,22,23)(H,26,27)/f/h22,26H
InChI_3D	1S/C21H21N3O3/c1-11-8-13(9-23-20(11)22-3)15-6-7-16-18(12(15)2)24(14-4-5-14)10-17(19(16)25)21(26)27/h6-10,14H,4-5H2,1-3H3,(H,22,23)(H,26,27)
AuxInfo	1/1/N:19,20,21,16,17,1,2,3,4,12,8,9,6,18,5,7,14,10,13,11,15,24,22,23,25,26,27/E:(4,5)(26,27)/F:19,20,21,16,17,1,2,3,4,12,8,9,6,18,5,7,14,10,13,11,15,24,22,23,25,27,26/E:(4,5)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3s4s5;s2;s3;d5;d7s9;d8;;s7;d12s13;s14;;s16;s16s17;s8;s9;;d4s11;s10s12s18;s11s21;d13;d15;s15;s1;s2;s3;s4;s12;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;s27;/rC:;.8707,-.4993,0;-1.7328,1.005,0;-.8719,2.5115,0;0,1.0089,0;-.8675,1.5063,0;1.7371,0,0;-2.6025,1.4987,0;.8707,1.5185,0;1.7414,1.0089,0;-2.6069,2.5039,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;3.6025,2.6843,0;2.9622,3.4525,0;2.6154,2.5125,0;-3.4656,.9936,0;.8707,3.2685,0;-3.484,3.9974,0;-1.7417,3.0154,0;2.6125,1.5125,0;-3.4766,2.9975,0;2.5983,-1.5053,0;4.3381,-1.5121,0;5.2125,-.017,0;-.4326,-.2506,0;.8712,-.9993,0;-1.7306,.505,0;-.4393,2.7622,0;3.9191,1.2491,0;4.0362,2.933,0;3.7723,2.214,0;2.5302,3.7042,0;3.285,3.8343,0;2.1233,2.6011,0;-3.213,.5621,0;-3.7181,1.4251,0;-3.8971,.7411,0;1.3707,3.2685,0;.8707,3.7685,0;.3707,3.2685,0;-2.984,4.0011,0;-3.984,3.9938,0;-3.4877,4.4974,0;-3.9078,2.7443,0;5.6441,-.2694,0;
Duplicates	DB12924
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12924.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12924.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12924.sdf